1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole

• ChemBase ID: 748112
• Molecular Formular: C18H16FN7
• Molecular Mass: 349.3649432
• Monoisotopic Mass: 349.14512177
• SMILES: c1(nnn(c1)Cc1n[nH]c(c1)C1CC1)c1c(n2nccc2)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)c1nnn(c1)Cc1n[nH]c(c1)C1CC1)n1cccn1
• InChI: InChI=1S/C18H16FN7/c19-13-4-5-18(26-7-1-6-20-26)15(8-13)17-11-25(24-23-17)10-14-9-16(22-21-14)12-2-3-12/h1,4-9,11-12H,2-3,10H2,(H,21,22)
• InChIKey: VFCGPMNDHXAPMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-[5-fluoro-2-(pyrazol-1-yl)phenyl]-1,2,3-triazole
• Synonyms: 1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.769351
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0147026
• LogD (pH = 7.4): 3.0152783
• Log P: 3.0152857
• Molar Refractivity: 106.7816 cm^3
• Polarizability: 36.824623 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -3.81
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 5